REACTIONS OF O(3P) WITH SATURATED-HYDROCARBONS - VIBRATIONALLY ADIABATIC DISTORTED-WAVE CALCULATIONS OF PRODUCT ROTATIONAL DISTRIBUTIONS FOR 2 TRIATOMIC MODEL REACTIONS

Journal article

Vibrationally adiabatic distorted wave (VADW) calculations of product rotational distributions have been performed for the heavy+light-heavy atom reaction O(3P)+HR→OH(υ′,j′)+R, where for υ′=0, RH=neopentane=C(CH3)4, and for υ′=1, RH=isobutane=(CH3)3CH. Extended London-Eyring-Polanyi-Sato potential energy surfaces are used, with R treated as a structureless particle. It is shown that plotting the rotational distributions against the rotational energy of OH (experimental and theoretical) is a better procedure than just using the rotational quantum number. Good agreement is obtained with experimental rotational distributions and with the results of quasiclassical trajectory calculations. © 1986 American Institute of Physics.

Authors: Clary, D; Connor, J; Southall, W

• Publication status: Published
• Journal: JOURNAL OF CHEMICAL PHYSICS
• Volume: 84
• Issue: 5
• Pages: 2620-2623
• Publication date: 1986-03-01
• DOI: 10.1063/1.450332
• ISSN: 0021-9606
• Language: English